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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_cis_IPA_2mer_1S_1R_enol
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1719.81517131; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_2mer_1S_1R_keto
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1730.19682464; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_cis_IPA_2mer_2S_keto
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1719.83105930; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_2mer_1S_1R_enol
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1730.19496006; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_1mer_1R_enol
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1535.71187733; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_cis_IPA_2mer_1S_1R_keto
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1719.82001446; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_cis_IPA_1mer_1S_keto
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1526.61411671; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_cis_IPA_0mer_keto
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1333.38935278; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_3mer_2S_1R_keto
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1924.60463080; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_1mer_1R_keto
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1535.78585924; Eh
Results 61-70 of 305 (Search time: 0.001 seconds).
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DLPNO-CCSD(T)
